3,4-dihydro-2H-1-benzopyran-6-yl(phenyl)methanamine hydrochloride

• ChemBase ID: 271823
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(cc2c(OCCC2)cc1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccc2c(c1)CCCO2)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO.ClH/c17-16(12-5-2-1-3-6-12)14-8-9-15-13(11-14)7-4-10-18-15;/h1-3,5-6,8-9,11,16H,4,7,10,17H2;1H
• InChIKey: XRYBMXMLPIAOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-6-yl(phenyl)methanamine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-6-yl(phenyl)methanamine hydrochloride
• Synonyms: 3,4-dihydro-2H-1-benzopyran-6-yl(phenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD01662543
• PubChem SID: 164327733
• PubChem CID: 13737609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28540197
• LogD (pH = 7.4): 1.5402132
• Log P: 3.2100403
• Molar Refractivity: 73.188 cm^3
• Polarizability: 28.72126 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%